Chemical Properties of GA3-13-O-glucoside, permethylated

InChI

InChI=1S/C31H44O11/c1-16-13-29-15-30(16,41-26-23(38-7)22(37-6)21(36-5)17(40-26)14-34-3)11-9-18(29)31-12-10-19(35-4)28(2,27(33)42-31)24(31)20(29)25(32)39-8/h10,12,17-24,26H,1,9,11,13-15H2,2-8H3/t17-,18-,19+,20-,21-,22+,23-,24-,26+,28-,29+,30+,31-/m0/s1

InChI Key

LNVOHHIQKUEONS-VWAQXLAKSA-N

Formula

C31H44O11

SMILES

C=C1CC23CC1(OC1OC(COC)C(OC)C(OC)C1OC)CCC2C12C=CC(OC)C(C)(C(=O)O1)C2C3C(=O)OC

Molecular Weight¹

592.67

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[640.41; 1661.87]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.49289e+02
Coefficient B			4.14234e+00
Coefficient C			-3.61298e-03
Coefficient D			1.38180e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	640.41	J/mol×K	273.00	Calculated Property
Cp,gas	825.17	J/mol×K	353.78	Calculated Property
Cp,gas	981.91	J/mol×K	434.56	Calculated Property
Cp,gas	1115.01	J/mol×K	515.33	Calculated Property
Cp,gas	1228.84	J/mol×K	596.11	Calculated Property
Cp,gas	1327.77	J/mol×K	676.89	Calculated Property
Cp,gas	1416.17	J/mol×K	757.67	Calculated Property
Cp,gas	1498.40	J/mol×K	838.44	Calculated Property
Cp,gas	1578.85	J/mol×K	919.22	Calculated Property
Cp,gas	1661.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to GA3-13-O-glucoside, permethylated.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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